(3aR,7aS)-2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H19N3O4 — CID 99989685

IUPAC(3aR,7aS)-2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1noc(C)c1C(=O)N1CC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C1
InChIInChI=1S/C17H19N3O4/c1-9-14(10(2)24-18-9)17(23)19-7-11(8-19)20-15(21)12-5-3-4-6-13(12)16(20)22/h3-4,11-13H,5-8H2,1-2H3/t12-,13+
InChIKeyORLOHVLRHWDPAQ-BETUJISGSA-N
MW329.36 g/mol
LogP1.07
Rot. Bonds2

About (3aR,7aS)-2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 99989685) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is (3aR,7aS)-2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID99989685
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name(3aR,7aS)-2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1noc(C)c1C(=O)N1CC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C1
InChIInChI=1S/C17H19N3O4/c1-9-14(10(2)24-18-9)17(23)19-7-11(8-19)20-15(21)12-5-3-4-6-13(12)16(20)22/h3-4,11-13H,5-8H2,1-2H3/t12-,13+
InChIKeyORLOHVLRHWDPAQ-BETUJISGSA-N
XLogP1.07
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aR,7aS)-2-[1-(5-methyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99989834
(3,5-dimethyl-1,2-oxazol-4-yl)-(3-hydroxyazetidin-1-yl)methanone
CID 63105652
2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]propanoic acid
CID 116680882
(3aS,7aS)-2-[1-(5-bromofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99989731
(3,5-dimethyl-1,2-oxazol-4-yl)-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone
CID 133266538
(3,5-dimethyl-1,2-oxazol-4-yl)-[(3R,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 95780593
[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92633071
N-(3,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)azetidine-1-carboxamide
CID 86265406
4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
CID 38725800
N-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 46446266
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 96500616
(3S,4R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70721627

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 99989685) is (3aR,7aS)-2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1noc(C)c1C(=O)N1CC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C1.
What is the InChIKey of (3aR,7aS)-2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ORLOHVLRHWDPAQ-BETUJISGSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-9-14(10(2)24-18-9)17(23)19-7-11(8-19)20-15(21)12-5-3-4-6-13(12)16(20)22/h3-4,11-13H,5-8H2,1-2H3/t12-,13+.
What are the key properties of (3aR,7aS)-2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 329.36 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 99989685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).